data_QNT
#

_chem_comp.id                                   QNT
_chem_comp.name                                 "3,6-dimethylcatechol cysteine"
_chem_comp.type                                 "L-peptide linking"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C11 H15 N O4 S"
_chem_comp.mon_nstd_parent_comp_id              CYS
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-07-08
_chem_comp.pdbx_modified_date                   2020-12-18
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       257.306
_chem_comp.one_letter_code                      C
_chem_comp.three_letter_code                    QNT
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6ZO3
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
QNT  O3   O1   O  0  1  N  N  N  22.689  66.429  78.057   4.452   1.518  -0.163  O3   QNT   1  
QNT  C4   C1   C  0  1  Y  N  N  23.289  66.116  80.326   3.233  -0.522   0.031  C4   QNT   2  
QNT  C5   C2   C  0  1  Y  N  N  24.141  66.322  81.397   2.020  -1.185   0.111  C5   QNT   3  
QNT  O4   O2   O  0  1  N  N  N  22.166  65.361  80.528   4.396  -1.226   0.059  O4   QNT   4  
QNT  C6   C3   C  0  1  Y  N  N  25.292  67.079  81.220   0.833  -0.464   0.082  C6   QNT   5  
QNT  N    N1   N  0  1  N  N  N  27.798  65.057  83.953  -3.553  -1.446  -0.944  N    QNT   6  
QNT  C    C4   C  0  1  N  N  N  28.257  63.938  81.813  -4.337   0.595   0.117  C    QNT   7  
QNT  O    O3   O  0  1  N  N  N  27.961  63.595  80.681  -4.898   0.844  -0.923  O    QNT   8  
QNT  C1   C5   C  0  1  Y  N  N  25.581  67.608  79.963   0.864   0.920  -0.028  C1   QNT   9  
QNT  C2   C6   C  0  1  Y  N  N  24.721  67.410  78.889   2.075   1.581  -0.108  C2   QNT  10  
QNT  C3   C7   C  0  1  Y  N  N  23.569  66.653  79.078   3.260   0.865  -0.085  C3   QNT  11  
QNT  CA   C8   C  0  1  N  N  R  27.476  65.038  82.509  -3.335  -0.529   0.183  CA   QNT  12  
QNT  CB   C9   C  0  1  N  N  N  27.721  66.413  81.901  -1.919   0.047   0.105  CB   QNT  13  
QNT  SG   S1   S  0  1  N  N  N  26.385  67.407  82.484  -0.712  -1.305   0.183  SG   QNT  14  
QNT  C51  C10  C  0  1  N  N  N  23.762  65.691  82.713   1.988  -2.687   0.230  C51  QNT  15  
QNT  C21  C11  C  0  1  N  N  N  25.107  68.005  77.556   2.106   3.083  -0.233  C21  QNT  16  
QNT  H1   H1   H  0  1  N  N  N  21.968  65.896  78.371   4.818   1.771   0.695  H1   QNT  17  
QNT  H2   H2   H  0  1  N  N  N  22.134  65.077  81.434   4.712  -1.498  -0.813  H2   QNT  18  
QNT  H3   H3   H  0  1  N  N  N  27.279  65.785  84.401  -4.457  -1.888  -0.880  H3   QNT  19  
QNT  H4   H4   H  0  1  N  N  N  27.557  64.176  84.360  -3.446  -0.967  -1.826  H4   QNT  20  
QNT  H7   H7   H  0  1  N  N  N  26.486  68.180  79.822  -0.059   1.480  -0.051  H7   QNT  21  
QNT  H8   H8   H  0  1  N  N  N  26.406  64.810  82.399  -3.456  -1.070   1.121  H8   QNT  22  
QNT  H9   H9   H  0  1  N  N  N  27.713  66.358  80.802  -1.798   0.588  -0.833  H9   QNT  23  
QNT  H10  H10  H  0  1  N  N  N  28.685  66.821  82.240  -1.757   0.727   0.941  H10  QNT  24  
QNT  H11  H11  H  0  1  N  N  N  24.196  64.682  82.775   2.004  -2.969   1.282  H11  QNT  25  
QNT  H12  H12  H  0  1  N  N  N  24.146  66.307  83.539   1.078  -3.069  -0.235  H12  QNT  26  
QNT  H13  H13  H  0  1  N  N  N  22.666  65.623  82.785   2.857  -3.110  -0.273  H13  QNT  27  
QNT  H14  H14  H  0  1  N  N  N  24.686  69.017  77.470   2.082   3.360  -1.287  H14  QNT  28  
QNT  H15  H15  H  0  1  N  N  N  26.203  68.057  77.481   1.240   3.508   0.274  H15  QNT  29  
QNT  H16  H16  H  0  1  N  N  N  24.714  67.374  76.745   3.019   3.467   0.223  H16  QNT  30  
QNT  OXT  O4   O  0  1  N  Y  N  29.540  63.933  82.080  -4.607   1.318   1.216  OXT  QNT  31  
QNT  H5   H5   H  0  1  N  N  N  30.023  63.652  81.312  -5.257   2.028   1.125  H5   QNT  32  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
QNT  C21  C2   SING  N  N   1  
QNT  O3   C3   SING  N  N   2  
QNT  C2   C3   DOUB  Y  N   3  
QNT  C2   C1   SING  Y  N   4  
QNT  C3   C4   SING  Y  N   5  
QNT  C1   C6   DOUB  Y  N   6  
QNT  C4   O4   SING  N  N   7  
QNT  C4   C5   DOUB  Y  N   8  
QNT  O    C    DOUB  N  N   9  
QNT  C6   C5   SING  Y  N  10  
QNT  C6   SG   SING  N  N  11  
QNT  C5   C51  SING  N  N  12  
QNT  C    CA   SING  N  N  13  
QNT  CB   SG   SING  N  N  14  
QNT  CB   CA   SING  N  N  15  
QNT  CA   N    SING  N  N  16  
QNT  O3   H1   SING  N  N  17  
QNT  O4   H2   SING  N  N  18  
QNT  N    H3   SING  N  N  19  
QNT  N    H4   SING  N  N  20  
QNT  C1   H7   SING  N  N  21  
QNT  CA   H8   SING  N  N  22  
QNT  CB   H9   SING  N  N  23  
QNT  CB   H10  SING  N  N  24  
QNT  C51  H11  SING  N  N  25  
QNT  C51  H12  SING  N  N  26  
QNT  C51  H13  SING  N  N  27  
QNT  C21  H14  SING  N  N  28  
QNT  C21  H15  SING  N  N  29  
QNT  C21  H16  SING  N  N  30  
QNT  C    OXT  SING  N  N  31  
QNT  OXT  H5   SING  N  N  32  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
QNT  InChI             InChI                 1.03   "InChI=1S/C11H15NO4S/c1-5-3-8(6(2)10(14)9(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1"  
QNT  InChIKey          InChI                 1.03   UEMGXFDZIILASV-ZETCQYMHSA-N  
QNT  SMILES_CANONICAL  CACTVS                3.385  "Cc1cc(SC[C@H](N)C(O)=O)c(C)c(O)c1O"  
QNT  SMILES            CACTVS                3.385  "Cc1cc(SC[CH](N)C(O)=O)c(C)c(O)c1O"  
QNT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cc(c(c(c1O)O)C)SC[C@@H](C(=O)O)N"  
QNT  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cc(c(c(c1O)O)C)SCC(C(=O)O)N"  
#
_pdbx_chem_comp_identifier.comp_id          QNT
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{R})-2-azanyl-3-[2,5-dimethyl-3,4-bis(oxidanyl)phenyl]sulfanyl-propanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QNT  "Create component"  2020-07-08  PDBE  
QNT  "Initial release"   2020-12-23  RCSB  
##
